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1,1-Dimethylethyl N-[(3S,5S)-5-(Hydroxymethyl)-3-Pyrrolidinyl]Carbamate
CAS: 663948-85-4 | C10H20N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 663948-85-4
- Molecular Formula
- C10H20N2O3
- Molecular Mass
- 216.28 g/mol
Identifiers
CAS Registry Number
663948-85-4
SMILES
CC(C)(C)OC(O)=N[C@@H]1CN[C@H](CO)C1
InChI Key
DWYPGXBZFDWCPC-YUMQZZPRSA-N
InChI
InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-7-4-8(6-13)11-5-7/h7-8,11,13H,4-6H2,1-3H3,(H,12,14)/t7-,8-/m0/s1
Names and Synonyms
- 1,1-Dimethylethyl N-[(3S,5S)-5-(Hydroxymethyl)-3-Pyrrolidinyl]Carbamate Synonym
- Carbamic acid, N-[(3S,5S)-5-(hydroxymethyl)-3-pyrrolidinyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, [(3S,5S)-5-(hydroxymethyl)-3-pyrrolidinyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[(3S,5S)-5-(hydroxymethyl)-3-pyrrolidinyl]carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.28 g/mol | CAS Common Chemistry |
| 216.28099999999998 g/mol | RDKit | |
| 216.281 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1CNC(CO)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-7-4-8(6-13)11-5-7/h7-8,11,13H,4-6H2,1-3H3,(H,12,14)/t7-,8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DWYPGXBZFDWCPC-YUMQZZPRSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(3S,5S)-5-(hydroxymethyl)-3-pyrrolidinyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.08 Ų | RDKit |
| LogP | 0.43829999999999975 | RDKit |
| 0.4383 | RDKit | |
| Molar Refractivity | 58.18330000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 216.1473925 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C10H20N2O3.
